dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate

C13H20O4 — CID 101064474

IUPACdimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C(=C(C)C)C1(C)C
InChIInChI=1S/C13H20O4/c1-7(2)9-10(13(9,3)4)8(11(14)16-5)12(15)17-6/h8,10H,1-6H3
InChIKeyYUEDHJMAXYWPMC-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.94
Rot. Bonds3

About dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate

dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate (PubChem CID 101064474) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate
PubChem CID101064474
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C(=C(C)C)C1(C)C
InChIInChI=1S/C13H20O4/c1-7(2)9-10(13(9,3)4)8(11(14)16-5)12(15)17-6/h8,10H,1-6H3
InChIKeyYUEDHJMAXYWPMC-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate
CID 166439840
Dimethyl 2-(1-cyclohexylidene-2,2,2-trifluoroethyl)cyclopropane-1,1-dicarboxylate
CID 166443093
Diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate
CID 166443094
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841
dimethyl rel-(2R,3S)-2-methyl-3-[(1E)-prop-1-en-1-yl]cyclopropane-1,1-dicarboxylate
CID 639276
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
dimethyl 2-[(E)-3-cyclopropyl-2-methylprop-2-enyl]-2-prop-2-enylpropanedioate
CID 101945243
dimethyl 2-but-3-enyl-2-[(E)-3-cyclopropylprop-2-enyl]propanedioate
CID 101945244
Dimethyl 3,4-diethylcyclopent-3-ene-1,1-dicarboxylate
CID 10890029
Dimethyl 3-methylidene-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
CID 11242197
Dimethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 12635173

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate?
The IUPAC name of dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate (CID 101064474) is dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate?
The canonical SMILES for dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate is COC(=O)C(C(=O)OC)C1C(=C(C)C)C1(C)C.
What is the InChIKey of dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate?
The InChIKey is YUEDHJMAXYWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-7(2)9-10(13(9,3)4)8(11(14)16-5)12(15)17-6/h8,10H,1-6H3.
What are the key properties of dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate?
dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate is sourced from PubChem (CID 101064474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).